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Compound Detail

CHEMBL435616

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CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C1CCCC[N+]1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435616
Phase Preclinical
Structure Type MOL
InChI Key ZFBUPRHEKVULEQ-DCYDSDOWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
3.57
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30NO+
MW 276.44
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.51

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor
CHEMBL2094110
 IC50 4.91 4.755 12200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor IC50 = 12200.0 nM 4.91 Binding affinity towards nicotinic acetylcholine receptor using [3H]-cytisine as... 14552793
Neuronal acetylcholine receptor IC50 = 25300.0 nM 4.6 Binding affinity towards nicotinic acetylcholine receptor using [125I]alpha-bung... 14552793

Literature References

PubMed DOI Target Context # Activities
14552793 10.1016/s0960-894x(03)00728-5 Neuronal acetylcholine receptor 2

Data from ChEMBL 36 via Core Engine